2-chloro-N-[1-(2-oxo-2,3-dihydro-1H-indol-5-yl)ethyl]acetamide

• ChemBase ID: 260752
• Molecular Formular: C12H13ClN2O2
• Molecular Mass: 252.69682
• Monoisotopic Mass: 252.06655535
• SMILES: N1C(=O)Cc2c1ccc(c2)C(NC(=O)CCl)C
• Canonical SMILES: ClCC(=O)NC(c1ccc2c(c1)CC(=O)N2)C
• InChI: InChI=1S/C12H13ClN2O2/c1-7(14-12(17)6-13)8-2-3-10-9(4-8)5-11(16)15-10/h2-4,7H,5-6H2,1H3,(H,14,17)(H,15,16)
• InChIKey: OIUCXAHCSVZEBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[1-(2-oxo-2,3-dihydro-1H-indol-5-yl)ethyl]acetamide
• IUPAC Traditional name: 2-chloro-N-[1-(2-oxo-1,3-dihydroindol-5-yl)ethyl]acetamide
• Synonyms: 2-chloro-N-[1-(2-oxo-2,3-dihydro-1H-indol-5-yl)ethyl]acetamide

Database IDs

• MDL Number: MFCD18483145
• PubChem SID: 164316662
• PubChem CID: 54592510

CALCULATED PROPERTIES

• Acid pKa: 11.786717
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.97058386
• LogD (pH = 7.4): 0.9705682
• Log P: 0.97058403
• Molar Refractivity: 66.6741 cm^3
• Polarizability: 24.914263 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.437

Product Information

• Purity: 95%